2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid

C7H12N2O4S — CID 139905976

IUPAC2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid
SMILESCN(C)C(=S)N(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O4S/c1-8(2)7(14)9(3)4(5(10)11)6(12)13/h4H,1-3H3,(H,10,11)(H,12,13)
InChIKeyLJSGCZWREMAAAV-UHFFFAOYSA-N
MW220.25 g/mol
LogP-0.70
Rot. Bonds3

About 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid

2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid (PubChem CID 139905976) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid
PubChem CID139905976
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid
SMILESCN(C)C(=S)N(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O4S/c1-8(2)7(14)9(3)4(5(10)11)6(12)13/h4H,1-3H3,(H,10,11)(H,12,13)
InChIKeyLJSGCZWREMAAAV-UHFFFAOYSA-N
XLogP-0.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(methylcarbamothioyl)amino]propanedioic acid
CID 22481441
2-[(2,2-dihydroxyethanethioyl)-methylamino]-2-sulfanylacetic acid
CID 91075483
2,3-dihydroxybutanedioic acid;3-(dimethylcarbamoylimino)-1,1-dimethylurea
CID 87816587
dimethylcarbamic acid;ethane
CID 143338074
dimethylcarbamic acid;nickel
CID 87135907
1-amino-1,3,3-trimethylthiourea
CID 13157232
N,N-dimethylmethanamine;2-hydroxypropanoic acid
CID 173198650
1,1-dimethyl-3,3-bis(methylsulfonyl)thiourea
CID 101153079
(2R)-2-(dimethylamino)-3,3-dimethylbutanoic acid
CID 92534057
2-[acetyl(methyl)amino]-2-aminoacetic acid
CID 87643203
2-[formyl(methyl)amino]-3,3-dimethylbutanoic acid
CID 15640238
carbonic acid;2-methylpropane
CID 87262286

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid?
The IUPAC name of 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid (CID 139905976) is 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid.
What is the SMILES notation for 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid?
The canonical SMILES for 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid is CN(C)C(=S)N(C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid?
The InChIKey is LJSGCZWREMAAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-8(2)7(14)9(3)4(5(10)11)6(12)13/h4H,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid?
2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid has a molecular weight of 220.25 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylcarbamothioyl(methyl)amino]propanedioic acid is sourced from PubChem (CID 139905976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).